USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -66:sc= 1.25 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N LYS A 76 -13.335 6.198 -3.862 1.00 1.00 N ATOM 76 CA LYS A 76 -14.474 6.766 -4.609 1.00 1.00 C ATOM 77 C LYS A 76 -14.977 5.849 -5.726 1.00 1.00 C ATOM 78 O LYS A 76 -16.160 5.884 -6.039 1.00 1.00 O ATOM 79 CB LYS A 76 -14.133 8.158 -5.164 1.00 1.00 C ATOM 80 CG LYS A 76 -13.905 9.222 -4.080 1.00 1.00 C ATOM 81 CD LYS A 76 -13.746 10.607 -4.732 1.00 1.00 C ATOM 82 CE LYS A 76 -13.300 11.707 -3.754 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.357 12.069 -2.765 1.00 1.00 N ATOM 0 HA LYS A 76 -15.289 6.862 -3.892 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.237 8.083 -5.780 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.942 8.486 -5.817 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.745 9.232 -3.385 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.014 8.979 -3.501 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.018 10.536 -5.540 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.695 10.897 -5.182 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -12.410 11.373 -3.221 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -13.018 12.596 -4.319 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -14.000 12.814 -2.133 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.199 12.415 -3.268 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.609 11.230 -2.204 1.00 1.00 H new ATOM 97 N TYR A 77 -14.134 4.991 -6.295 1.00 1.00 N ATOM 98 CA TYR A 77 -14.480 4.140 -7.442 1.00 1.00 C ATOM 99 C TYR A 77 -13.841 2.751 -7.325 1.00 1.00 C ATOM 100 O TYR A 77 -12.728 2.631 -6.806 1.00 1.00 O ATOM 101 CB TYR A 77 -13.988 4.806 -8.740 1.00 1.00 C ATOM 102 CG TYR A 77 -14.439 6.236 -8.986 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.700 7.301 -8.439 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.535 6.510 -9.827 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.063 8.636 -8.708 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.880 7.842 -10.125 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.156 8.909 -9.561 1.00 1.00 C ATOM 108 OH TYR A 77 -15.520 10.192 -9.844 1.00 1.00 O ATOM 0 H TYR A 77 -13.176 4.862 -5.971 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.563 4.022 -7.457 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.898 4.788 -8.740 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.317 4.196 -9.581 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.848 7.094 -7.808 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.111 5.697 -10.244 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.507 9.448 -8.263 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.706 8.046 -10.791 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.292 10.187 -10.448 1.00 1.00 H new ATOM 118 N ARG A 78 -14.502 1.718 -7.867 1.00 1.00 N ATOM 119 CA ARG A 78 -13.940 0.361 -8.001 1.00 1.00 C ATOM 120 C ARG A 78 -14.411 -0.334 -9.282 1.00 1.00 C ATOM 121 O ARG A 78 -15.593 -0.636 -9.433 1.00 1.00 O ATOM 122 CB ARG A 78 -14.258 -0.487 -6.757 1.00 1.00 C ATOM 123 CG ARG A 78 -13.446 -1.794 -6.778 1.00 1.00 C ATOM 124 CD ARG A 78 -13.538 -2.562 -5.457 1.00 1.00 C ATOM 125 NE ARG A 78 -12.444 -3.550 -5.363 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.311 -4.522 -4.479 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.205 -4.754 -3.557 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.255 -5.285 -4.507 1.00 1.00 N ATOM 0 H ARG A 78 -15.452 1.799 -8.229 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.858 0.464 -8.077 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.026 0.078 -5.854 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.324 -0.714 -6.726 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.805 -2.428 -7.589 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.401 -1.566 -6.990 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.483 -1.867 -4.619 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.501 -3.068 -5.388 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.705 -3.472 -6.062 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.043 -4.175 -3.502 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.066 -5.515 -2.892 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.533 -5.131 -5.211 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.150 -6.036 -3.825 1.00 1.00 H new ATOM 142 N ASP A 79 -13.471 -0.608 -10.182 1.00 1.00 N ATOM 143 CA ASP A 79 -13.691 -1.275 -11.466 1.00 1.00 C ATOM 144 C ASP A 79 -14.231 -2.715 -11.291 1.00 1.00 C ATOM 145 O ASP A 79 -13.524 -3.555 -10.728 1.00 1.00 O ATOM 146 CB ASP A 79 -12.358 -1.329 -12.219 1.00 1.00 C ATOM 147 CG ASP A 79 -12.488 -2.145 -13.511 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.338 -1.807 -14.366 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.771 -3.164 -13.631 1.00 1.00 O ATOM 0 H ASP A 79 -12.493 -0.362 -10.032 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.438 -0.708 -12.021 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.029 -0.317 -12.456 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.594 -1.772 -11.581 1.00 1.00 H new ATOM 154 N PRO A 80 -15.443 -3.051 -11.774 1.00 1.00 N ATOM 155 CA PRO A 80 -16.016 -4.390 -11.609 1.00 1.00 C ATOM 156 C PRO A 80 -15.326 -5.473 -12.460 1.00 1.00 C ATOM 157 O PRO A 80 -15.441 -6.661 -12.147 1.00 1.00 O ATOM 158 CB PRO A 80 -17.499 -4.242 -11.975 1.00 1.00 C ATOM 159 CG PRO A 80 -17.498 -3.086 -12.976 1.00 1.00 C ATOM 160 CD PRO A 80 -16.395 -2.176 -12.441 1.00 1.00 C ATOM 0 HA PRO A 80 -15.872 -4.738 -10.586 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -17.898 -5.156 -12.415 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.109 -4.017 -11.100 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.284 -3.428 -13.989 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.462 -2.578 -13.008 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.917 -1.624 -13.251 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.799 -1.438 -11.748 1.00 1.00 H new ATOM 168 N ALA A 81 -14.611 -5.093 -13.529 1.00 1.00 N ATOM 169 CA ALA A 81 -13.957 -6.029 -14.448 1.00 1.00 C ATOM 170 C ALA A 81 -12.652 -6.640 -13.886 1.00 1.00 C ATOM 171 O ALA A 81 -12.340 -7.794 -14.189 1.00 1.00 O ATOM 172 CB ALA A 81 -13.711 -5.297 -15.773 1.00 1.00 C ATOM 0 H ALA A 81 -14.470 -4.115 -13.781 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.618 -6.883 -14.598 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.224 -5.972 -16.477 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.663 -4.965 -16.188 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.071 -4.432 -15.598 1.00 1.00 H new ATOM 178 N THR A 82 -11.907 -5.896 -13.057 1.00 1.00 N ATOM 179 CA THR A 82 -10.577 -6.286 -12.536 1.00 1.00 C ATOM 180 C THR A 82 -10.386 -6.086 -11.024 1.00 1.00 C ATOM 181 O THR A 82 -9.456 -6.656 -10.448 1.00 1.00 O ATOM 182 CB THR A 82 -9.445 -5.556 -13.262 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.460 -4.169 -13.020 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.483 -5.819 -14.762 1.00 1.00 C ATOM 0 H THR A 82 -12.214 -4.984 -12.718 1.00 1.00 H new ATOM 0 HA THR A 82 -10.535 -7.358 -12.730 1.00 1.00 H new ATOM 0 HB THR A 82 -8.516 -5.958 -12.857 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.266 -3.777 -13.416 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.665 -5.285 -15.246 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.378 -6.888 -14.947 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.433 -5.472 -15.168 1.00 1.00 H new ATOM 192 N GLY A 83 -11.248 -5.301 -10.365 1.00 1.00 N ATOM 193 CA GLY A 83 -11.198 -5.026 -8.921 1.00 1.00 C ATOM 194 C GLY A 83 -10.371 -3.796 -8.517 1.00 1.00 C ATOM 195 O GLY A 83 -10.328 -3.477 -7.325 1.00 1.00 O ATOM 0 H GLY A 83 -12.020 -4.827 -10.833 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.217 -4.894 -8.557 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.789 -5.901 -8.415 1.00 1.00 H new ATOM 199 N LYS A 84 -9.727 -3.106 -9.471 1.00 1.00 N ATOM 200 CA LYS A 84 -8.929 -1.876 -9.264 1.00 1.00 C ATOM 201 C LYS A 84 -9.753 -0.742 -8.644 1.00 1.00 C ATOM 202 O LYS A 84 -10.942 -0.623 -8.915 1.00 1.00 O ATOM 203 CB LYS A 84 -8.325 -1.426 -10.606 1.00 1.00 C ATOM 204 CG LYS A 84 -7.221 -2.397 -11.043 1.00 1.00 C ATOM 205 CD LYS A 84 -6.628 -1.994 -12.400 1.00 1.00 C ATOM 206 CE LYS A 84 -5.572 -3.020 -12.834 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.964 -2.670 -14.148 1.00 1.00 N ATOM 0 H LYS A 84 -9.745 -3.397 -10.448 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.133 -2.111 -8.557 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.104 -1.383 -11.367 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.917 -0.420 -10.510 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.432 -2.417 -10.291 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.626 -3.407 -11.106 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.418 -1.934 -13.148 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.178 -1.004 -12.330 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -4.790 -3.079 -12.077 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.030 -4.007 -12.897 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.256 -3.387 -14.405 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.706 -2.639 -14.876 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.505 -1.739 -14.081 1.00 1.00 H new ATOM 221 N THR A 85 -9.113 0.123 -7.859 1.00 1.00 N ATOM 222 CA THR A 85 -9.762 1.221 -7.102 1.00 1.00 C ATOM 223 C THR A 85 -9.142 2.592 -7.385 1.00 1.00 C ATOM 224 O THR A 85 -7.978 2.692 -7.782 1.00 1.00 O ATOM 225 CB THR A 85 -9.698 0.973 -5.580 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.378 0.657 -5.178 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.610 -0.169 -5.137 1.00 1.00 C ATOM 0 H THR A 85 -8.103 0.089 -7.720 1.00 1.00 H new ATOM 0 HA THR A 85 -10.797 1.227 -7.443 1.00 1.00 H new ATOM 0 HB THR A 85 -10.033 1.898 -5.110 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.358 0.505 -4.210 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.528 -0.303 -4.058 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.642 0.068 -5.396 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.312 -1.089 -5.640 1.00 1.00 H new ATOM 235 N TRP A 86 -9.920 3.659 -7.152 1.00 1.00 N ATOM 236 CA TRP A 86 -9.453 5.053 -7.197 1.00 1.00 C ATOM 237 C TRP A 86 -10.220 5.938 -6.201 1.00 1.00 C ATOM 238 O TRP A 86 -11.335 5.598 -5.802 1.00 1.00 O ATOM 239 CB TRP A 86 -9.526 5.578 -8.642 1.00 1.00 C ATOM 240 CG TRP A 86 -8.843 6.893 -8.863 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.533 7.148 -8.637 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.420 8.161 -9.305 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.272 8.485 -8.869 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.399 9.159 -9.280 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.711 8.577 -9.687 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.654 10.504 -9.582 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.983 9.926 -9.982 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.963 10.887 -9.921 1.00 1.00 C ATOM 0 H TRP A 86 -10.910 3.576 -6.923 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.410 5.090 -6.883 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -9.082 4.837 -9.307 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.574 5.675 -8.927 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.802 6.417 -8.323 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.357 8.919 -8.750 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.505 7.848 -9.755 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.858 11.233 -9.555 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.984 10.223 -10.257 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.184 11.922 -10.135 1.00 1.00 H new ATOM 259 N SER A 87 -9.661 7.100 -5.832 1.00 1.00 N ATOM 260 CA SER A 87 -10.160 7.924 -4.708 1.00 1.00 C ATOM 261 C SER A 87 -10.190 9.443 -4.944 1.00 1.00 C ATOM 262 O SER A 87 -10.304 10.207 -3.987 1.00 1.00 O ATOM 263 CB SER A 87 -9.316 7.629 -3.456 1.00 1.00 C ATOM 264 OG SER A 87 -9.084 6.235 -3.282 1.00 1.00 O ATOM 0 H SER A 87 -8.849 7.500 -6.302 1.00 1.00 H new ATOM 0 HA SER A 87 -11.204 7.635 -4.589 1.00 1.00 H new ATOM 0 HB2 SER A 87 -8.361 8.148 -3.533 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.823 8.024 -2.576 1.00 1.00 H new ATOM 0 HG SER A 87 -8.543 6.091 -2.477 1.00 1.00 H new ATOM 483 N PHE A 103 -19.272 2.847 -11.851 1.00 1.00 N ATOM 484 CA PHE A 103 -18.453 2.119 -10.870 1.00 1.00 C ATOM 485 C PHE A 103 -18.003 3.016 -9.690 1.00 1.00 C ATOM 486 O PHE A 103 -17.068 2.681 -8.955 1.00 1.00 O ATOM 487 CB PHE A 103 -17.299 1.434 -11.631 1.00 1.00 C ATOM 488 CG PHE A 103 -16.672 2.276 -12.725 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.035 3.482 -12.394 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.811 1.904 -14.075 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.571 4.330 -13.406 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.335 2.751 -15.091 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.730 3.973 -14.756 1.00 1.00 C ATOM 0 HA PHE A 103 -19.045 1.345 -10.381 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.524 1.157 -10.916 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.671 0.509 -12.072 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.903 3.756 -11.358 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.284 0.967 -14.331 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.089 5.262 -13.149 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.434 2.462 -16.127 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.387 4.638 -15.535 1.00 1.00 H new ATOM 503 N LEU A 104 -18.667 4.165 -9.500 1.00 1.00 N ATOM 504 CA LEU A 104 -18.522 5.031 -8.323 1.00 1.00 C ATOM 505 C LEU A 104 -19.188 4.361 -7.104 1.00 1.00 C ATOM 506 O LEU A 104 -20.361 3.985 -7.146 1.00 1.00 O ATOM 507 CB LEU A 104 -19.119 6.418 -8.651 1.00 1.00 C ATOM 508 CG LEU A 104 -18.482 7.596 -7.887 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.915 8.916 -8.529 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.861 7.679 -6.407 1.00 1.00 C ATOM 0 H LEU A 104 -19.337 4.526 -10.179 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.472 5.176 -8.067 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.014 6.599 -9.721 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.187 6.398 -8.434 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.408 7.422 -7.947 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.464 9.748 -7.989 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.589 8.939 -9.569 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.001 9.002 -8.488 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.366 8.537 -5.952 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -19.941 7.791 -6.314 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.546 6.768 -5.899 1.00 1.00 H new